Vibrational Frequencies calculated at MP2/cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3314 |
3143 |
1.29 |
|
|
|
| 2 |
A' |
3243 |
3075 |
0.58 |
|
|
|
| 3 |
A' |
3139 |
2977 |
0.79 |
|
|
|
| 4 |
A' |
1929 |
1830 |
5.06 |
|
|
|
| 5 |
A' |
1424 |
1351 |
11.08 |
|
|
|
| 6 |
A' |
1084 |
1028 |
8.97 |
|
|
|
| 7 |
A' |
731 |
693 |
19.29 |
|
|
|
| 8 |
A" |
1060 |
1005 |
73.20 |
|
|
|
| 9 |
A" |
988 |
937 |
30.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8455.9 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8019.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.